2-(3-chlorophenoxy)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]propanamide

• ChemBase编号: 693034
• 分子式: C14H14ClN3O4
• 平均质量: 323.73166
• 单一同位素质量: 323.06728362
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)C(Oc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(C(Oc1cccc(c1)Cl)C)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H14ClN3O4/c1-8(22-11-4-2-3-10(15)5-11)12(19)16-6-9-7-17-14(21)18-13(9)20/h2-5,7-8H,6H2,1H3,(H,16,19)(H2,17,18,20,21)
• InChIKey: FCPOPLMTUAEZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]propanamide
• IUPAC传统名: 2-(3-chlorophenoxy)-N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]propanamide
• 别名: 2-(3-chlorophenoxy)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6611365
• LogD (pH = 7.4): 0.65886086
• Log P: 0.66116565
• 摩尔折射率: 78.4632 cm^3
• 极化性: 30.39945 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.668959

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.17
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5